IN-SILICO STUDIES OF SOME INDOLE DERIVATIVES AS AN ANTI-HEPATITIS C DRUG.
Autor(a) principal: | |
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Data de Publicação: | 2018 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Revista de Engenharia Química e Química |
Texto Completo: | https://periodicos.ufv.br/jcec/article/view/2514 |
Resumo: | A combined three-dimensional quantitative structure-activity relationship (QSAR) modeling and molecular docking studies were carried out on the 64 indole derivatives and was accomplished to profoundly understand the structure-activity correlation of indole-based inhibitors of the HCV NS5B polymerase against HCV. Genetic function approximation (GFA) of Material studio software version 8 was used to perform the QSAR study while Autodock vina version 4.0 of Pyrx software was used for molecular docking studies of the selected indole derivatives. The optimum model builds exhibited statistically significant results: squared correlation coefficient (R2) of 0.760, adjusted squared correlation coefficient (R2 adj) value of 0.708, Leave one out (LOO) cross-validation coefficient value of 0.634 and the external validation (R2 pred) of 0.621. Molecular docking study of the indole derivative with 1G8Q as the protein target revealed that the best binding affinity with the docking scores of -9.4 kcal/mol formed hydrophobic interaction and H-bonding with amino acid residues of HCV NS5B polymerase. The QSAR model generated and molecular docking results proposed that the model had a good level of stability, strength, and predictability at internal and external validation, and the physicochemical parameters are to be analyzed when designing new indole derivatives agent with better activity against the 1G8Q target site. |
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Revista de Engenharia Química e Química |
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IN-SILICO STUDIES OF SOME INDOLE DERIVATIVES AS AN ANTI-HEPATITIS C DRUG.QSARmolecular dockingindoleHCVNS5B polymeraseBinding energy.A combined three-dimensional quantitative structure-activity relationship (QSAR) modeling and molecular docking studies were carried out on the 64 indole derivatives and was accomplished to profoundly understand the structure-activity correlation of indole-based inhibitors of the HCV NS5B polymerase against HCV. Genetic function approximation (GFA) of Material studio software version 8 was used to perform the QSAR study while Autodock vina version 4.0 of Pyrx software was used for molecular docking studies of the selected indole derivatives. The optimum model builds exhibited statistically significant results: squared correlation coefficient (R2) of 0.760, adjusted squared correlation coefficient (R2 adj) value of 0.708, Leave one out (LOO) cross-validation coefficient value of 0.634 and the external validation (R2 pred) of 0.621. Molecular docking study of the indole derivative with 1G8Q as the protein target revealed that the best binding affinity with the docking scores of -9.4 kcal/mol formed hydrophobic interaction and H-bonding with amino acid residues of HCV NS5B polymerase. The QSAR model generated and molecular docking results proposed that the model had a good level of stability, strength, and predictability at internal and external validation, and the physicochemical parameters are to be analyzed when designing new indole derivatives agent with better activity against the 1G8Q target site.Universidade Federal de Viçosa - UFV2018-07-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://periodicos.ufv.br/jcec/article/view/251410.18540/jcecvl4iss2pp0265-0275The Journal of Engineering and Exact Sciences; Vol. 4 No. 2 (2018); 0265-0275The Journal of Engineering and Exact Sciences; Vol. 4 Núm. 2 (2018); 0265-0275The Journal of Engineering and Exact Sciences; v. 4 n. 2 (2018); 0265-02752527-1075reponame:Revista de Engenharia Química e Químicainstname:Universidade Federal de Viçosa (UFV)instacron:UFVenghttps://periodicos.ufv.br/jcec/article/view/2514/1059Bello, Abubakar SadiqUzairu, AdamuShalangwa, Gideon AdamuAbdulkadir, Ibrahiminfo:eu-repo/semantics/openAccess2018-12-05T12:57:33Zoai:ojs.periodicos.ufv.br:article/2514Revistahttp://www.seer.ufv.br/seer/rbeq2/index.php/req2/indexONGhttps://periodicos.ufv.br/jcec/oaijcec.journal@ufv.br||req2@ufv.br2446-94162446-9416opendoar:2018-12-05T12:57:33Revista de Engenharia Química e Química - Universidade Federal de Viçosa (UFV)false |
dc.title.none.fl_str_mv |
IN-SILICO STUDIES OF SOME INDOLE DERIVATIVES AS AN ANTI-HEPATITIS C DRUG. |
title |
IN-SILICO STUDIES OF SOME INDOLE DERIVATIVES AS AN ANTI-HEPATITIS C DRUG. |
spellingShingle |
IN-SILICO STUDIES OF SOME INDOLE DERIVATIVES AS AN ANTI-HEPATITIS C DRUG. Bello, Abubakar Sadiq QSAR molecular docking indole HCV NS5B polymerase Binding energy. |
title_short |
IN-SILICO STUDIES OF SOME INDOLE DERIVATIVES AS AN ANTI-HEPATITIS C DRUG. |
title_full |
IN-SILICO STUDIES OF SOME INDOLE DERIVATIVES AS AN ANTI-HEPATITIS C DRUG. |
title_fullStr |
IN-SILICO STUDIES OF SOME INDOLE DERIVATIVES AS AN ANTI-HEPATITIS C DRUG. |
title_full_unstemmed |
IN-SILICO STUDIES OF SOME INDOLE DERIVATIVES AS AN ANTI-HEPATITIS C DRUG. |
title_sort |
IN-SILICO STUDIES OF SOME INDOLE DERIVATIVES AS AN ANTI-HEPATITIS C DRUG. |
author |
Bello, Abubakar Sadiq |
author_facet |
Bello, Abubakar Sadiq Uzairu, Adamu Shalangwa, Gideon Adamu Abdulkadir, Ibrahim |
author_role |
author |
author2 |
Uzairu, Adamu Shalangwa, Gideon Adamu Abdulkadir, Ibrahim |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Bello, Abubakar Sadiq Uzairu, Adamu Shalangwa, Gideon Adamu Abdulkadir, Ibrahim |
dc.subject.por.fl_str_mv |
QSAR molecular docking indole HCV NS5B polymerase Binding energy. |
topic |
QSAR molecular docking indole HCV NS5B polymerase Binding energy. |
description |
A combined three-dimensional quantitative structure-activity relationship (QSAR) modeling and molecular docking studies were carried out on the 64 indole derivatives and was accomplished to profoundly understand the structure-activity correlation of indole-based inhibitors of the HCV NS5B polymerase against HCV. Genetic function approximation (GFA) of Material studio software version 8 was used to perform the QSAR study while Autodock vina version 4.0 of Pyrx software was used for molecular docking studies of the selected indole derivatives. The optimum model builds exhibited statistically significant results: squared correlation coefficient (R2) of 0.760, adjusted squared correlation coefficient (R2 adj) value of 0.708, Leave one out (LOO) cross-validation coefficient value of 0.634 and the external validation (R2 pred) of 0.621. Molecular docking study of the indole derivative with 1G8Q as the protein target revealed that the best binding affinity with the docking scores of -9.4 kcal/mol formed hydrophobic interaction and H-bonding with amino acid residues of HCV NS5B polymerase. The QSAR model generated and molecular docking results proposed that the model had a good level of stability, strength, and predictability at internal and external validation, and the physicochemical parameters are to be analyzed when designing new indole derivatives agent with better activity against the 1G8Q target site. |
publishDate |
2018 |
dc.date.none.fl_str_mv |
2018-07-04 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
https://periodicos.ufv.br/jcec/article/view/2514 10.18540/jcecvl4iss2pp0265-0275 |
url |
https://periodicos.ufv.br/jcec/article/view/2514 |
identifier_str_mv |
10.18540/jcecvl4iss2pp0265-0275 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
https://periodicos.ufv.br/jcec/article/view/2514/1059 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Universidade Federal de Viçosa - UFV |
publisher.none.fl_str_mv |
Universidade Federal de Viçosa - UFV |
dc.source.none.fl_str_mv |
The Journal of Engineering and Exact Sciences; Vol. 4 No. 2 (2018); 0265-0275 The Journal of Engineering and Exact Sciences; Vol. 4 Núm. 2 (2018); 0265-0275 The Journal of Engineering and Exact Sciences; v. 4 n. 2 (2018); 0265-0275 2527-1075 reponame:Revista de Engenharia Química e Química instname:Universidade Federal de Viçosa (UFV) instacron:UFV |
instname_str |
Universidade Federal de Viçosa (UFV) |
instacron_str |
UFV |
institution |
UFV |
reponame_str |
Revista de Engenharia Química e Química |
collection |
Revista de Engenharia Química e Química |
repository.name.fl_str_mv |
Revista de Engenharia Química e Química - Universidade Federal de Viçosa (UFV) |
repository.mail.fl_str_mv |
jcec.journal@ufv.br||req2@ufv.br |
_version_ |
1800211188241399808 |